ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

C22H21N3O6S — CID 14788045

IUPACethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)c2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O6S/c1-4-31-21(27)18-13(2)23-22(32)24(20(26)14-8-10-17(30-3)11-9-14)19(18)15-6-5-7-16(12-15)25(28)29/h5-12,19H,4H2,1-3H3,(H,23,32)
InChIKeyHINITYQTEVPGSQ-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.51
Rot. Bonds6

About ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate

ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14788045) has the molecular formula C22H21N3O6S and a molecular weight of 455.49 g/mol. Its IUPAC name is ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14788045
Molecular FormulaC22H21N3O6S
Molecular Weight455.49 g/mol
Exact Mass455.12
IUPAC Nameethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(=S)N(C(=O)c2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O6S/c1-4-31-21(27)18-13(2)23-22(32)24(20(26)14-8-10-17(30-3)11-9-14)19(18)15-6-5-7-16(12-15)25(28)29/h5-12,19H,4H2,1-3H3,(H,23,32)
InChIKeyHINITYQTEVPGSQ-UHFFFAOYSA-N
XLogP3.51
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-methyl-3-(4-nitrobenzoyl)-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate
CID 86746713
5-O-ethyl 3-O-methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 134852691
3-O-ethyl 5-O-[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25190329
3-O-methyl 5-O-propan-2-yl (4R)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-3,5-dicarboxylate
CID 71723314
3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-ethyl 3-O-methyl 2-[(4-methoxyphenyl)methylsulfanyl]-6-methyl-4-(3-nitrophenyl)-4H-pyrimidine-3,5-dicarboxylate
CID 14788026
ethyl 5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790846
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
6-methyl-4-(3-nitrophenyl)-3-(2-phenylacetyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
CID 19769600
5-O-[(4-methoxyphenyl)methyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 46887809
ethyl (7R)-2-ethylsulfanyl-5-methyl-7-(3-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136806758
ethyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4289319

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate (CID 14788045) is ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(=S)N(C(=O)c2ccc(OC)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is HINITYQTEVPGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6S/c1-4-31-21(27)18-13(2)23-22(32)24(20(26)14-8-10-17(30-3)11-9-14)19(18)15-6-5-7-16(12-15)25(28)29/h5-12,19H,4H2,1-3H3,(H,23,32).
What are the key properties of ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate?
ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 455.49 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxybenzoyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14788045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).